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CHEBI:76342 - (S)-3-hydroxydodecanedioyl-CoA(5−)

ChEBI IDCHEBI:76342
ChEBI Name(S)-3-hydroxydodecanedioyl-CoA(5−)
Stars
ASCII Name(S)-3-hydroxydodecanedioyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3.
Last Modified1 July 2014
Submitterlaimo
DownloadsMolfile
FormulaC33H51N7O20P3S
Net Charge-5
Average Mass990.789
Monoisotopic Mass990.21499
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCC(=O)[O-]
InChIInChI=1S/C33H56N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-21,26-28,32,41,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-5/t20-,21+,26+,27+,28-,32+/m0/s1
InChIKeyOOBIFVLIQDTVQU-IWSLRNGJSA-I
ChEBI Ontology
Outgoing Relation(s)
(S)-3-hydroxydodecanedioyl-CoA(5−) (CHEBI:76342) is a acyl-CoA oxoanion (CHEBI:58946)
(S)-3-hydroxydodecanedioyl-CoA(5−) (CHEBI:76342) is conjugate base of (S)-3-hydroxydodecanedioyl-CoA (CHEBI:76429)
Incoming Relation(s)
(S)-3-hydroxydodecanedioyl-CoA (CHEBI:76429) is conjugate acid of (S)-3-hydroxydodecanedioyl-CoA(5−) (CHEBI:76342)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-11-carboxylato-3-hydroxyundecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
(S)-3-hydroxydodecanedioyl-coenzyme A(5−)SUBMITTER
(3S)-3-hydroxydodecanedioyl-CoA(5−)SUBMITTER
UniProt Name  Source
(3S)-hydroxydodecanedioyl-CoAUniProt